Quantum chemical study of biradical decay channels in cytidine nucleosides

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DOIResolve DOI: http://doi.org/10.1016/j.cplett.2006.05.125
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TypeArticle
Journal titleChemical Physics Letters
Volume426
Issue4-6
Pages398404; # of pages: 7
AbstractThe biradical radiationless decay mechanism of the excited electronic state structure of the cytidine, 5-fluorocytidine, and deoxycytidine nucleosides are studied at CIS and coupled cluster CC2 levels with the cc-pVDZ basis set. Nucleoside radiationless decay pathways are compared with those of the isolated bases. For the ground state geometry, cytidine and deoxycytidine as well as isolated cytosine have S1 [pi]H[pi]L* states. In moving towards lower energy configurations, this doorway [pi][pi]* state crosses over to a biradical excited state, which in turn intersects the ground electronic state and is responsible for the S1?-->?S0 internal conversion. Qualitatively, the radiationless decay mechanisms of cytidine nucleosides are similar to the isolated cytosine base.
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LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12328522
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Record identifier511b5ee3-6f19-496a-9589-6a1f44733a5a
Record created2009-09-10
Record modified2016-05-09
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